REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qx5_1_J DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.019 176.000 0.032 0.000 1.003 3 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 3 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 4 L N 2.198 123.451 121.223 0.051 0.000 2.456 4 L HA 0.385 4.724 4.340 -0.001 0.000 0.272 4 L C 1.243 178.147 176.870 0.056 0.000 1.189 4 L CA 0.859 55.751 54.840 0.085 0.000 0.846 4 L CB 0.658 42.814 42.059 0.161 0.000 1.111 4 L HN 0.943 nan 8.230 nan 0.000 0.475 5 T N -0.793 113.784 114.554 0.038 0.000 2.788 5 T HA 0.193 4.542 4.350 -0.001 0.000 0.280 5 T C 1.009 175.720 174.700 0.020 0.000 0.984 5 T CA -0.380 61.732 62.100 0.019 0.000 0.972 5 T CB 0.850 69.719 68.868 0.003 0.000 1.039 5 T HN 0.552 nan 8.240 nan 0.000 0.530 6 E N -0.001 120.207 120.200 0.013 0.000 2.106 6 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 6 E C 2.167 178.765 176.600 -0.002 0.000 0.984 6 E CA 1.655 58.063 56.400 0.015 0.000 0.806 6 E CB -0.211 29.495 29.700 0.010 0.000 0.750 6 E HN 0.860 nan 8.360 nan 0.000 0.458 7 E N 0.291 120.478 120.200 -0.022 0.000 2.047 7 E HA -0.283 4.066 4.350 -0.001 0.000 0.191 7 E C 1.925 178.467 176.600 -0.096 0.000 0.987 7 E CA 1.202 57.574 56.400 -0.047 0.000 0.799 7 E CB -0.268 29.405 29.700 -0.046 0.000 0.752 7 E HN 0.328 nan 8.360 nan 0.000 0.449 8 Q N 0.680 120.406 119.800 -0.123 0.000 1.993 8 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 8 Q C 2.509 178.344 176.000 -0.274 0.000 0.984 8 Q CA 2.047 57.677 55.803 -0.290 0.000 0.837 8 Q CB -0.257 28.365 28.738 -0.195 0.000 0.902 8 Q HN 0.364 nan 8.270 nan 0.000 0.423 9 I N 0.826 121.402 120.570 0.009 0.000 2.236 9 I HA -0.356 3.813 4.170 -0.001 0.000 0.249 9 I C 2.338 178.555 176.117 0.166 0.000 1.102 9 I CA 1.129 62.551 61.300 0.203 0.000 1.365 9 I CB -0.409 37.699 38.000 0.179 0.000 1.051 9 I HN 0.222 nan 8.210 nan 0.000 0.420 10 A N -0.270 122.572 122.820 0.037 0.000 1.930 10 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 10 A C 2.373 179.961 177.584 0.006 0.000 1.175 10 A CA 1.434 53.480 52.037 0.014 0.000 0.627 10 A CB -0.405 18.585 19.000 -0.017 0.000 0.815 10 A HN 0.377 nan 8.150 nan 0.000 0.443 11 E N -0.780 119.375 120.200 -0.075 0.000 2.072 11 E HA -0.120 4.230 4.350 -0.001 0.000 0.190 11 E C 1.706 178.354 176.600 0.081 0.000 0.982 11 E CA 0.935 57.284 56.400 -0.084 0.000 0.803 11 E CB -0.227 29.330 29.700 -0.239 0.000 0.755 11 E HN 0.560 nan 8.360 nan 0.000 0.453 12 F N 1.685 121.771 119.950 0.227 0.000 2.102 12 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 12 F C 2.463 178.535 175.800 0.453 0.000 1.105 12 F CA 0.947 59.192 58.000 0.408 0.000 1.239 12 F CB -0.743 38.511 39.000 0.423 0.000 0.991 12 F HN -0.030 nan 8.300 nan 0.000 0.474 13 K N 1.047 121.704 120.400 0.428 0.000 2.097 13 K HA -0.221 4.099 4.320 -0.001 0.000 0.206 13 K C 2.073 178.647 176.600 -0.044 0.000 1.049 13 K CA 1.574 57.789 56.287 -0.120 0.000 0.933 13 K CB -0.413 31.913 32.500 -0.289 0.000 0.717 13 K HN 0.415 nan 8.250 nan 0.000 0.442 14 E N -0.185 120.038 120.200 0.040 0.000 2.017 14 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 14 E C 1.866 178.484 176.600 0.030 0.000 0.997 14 E CA 1.238 57.642 56.400 0.007 0.000 0.804 14 E CB -0.138 29.564 29.700 0.003 0.000 0.757 14 E HN 0.329 nan 8.360 nan 0.000 0.448 15 A N 0.873 123.771 122.820 0.130 0.000 1.865 15 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 15 A C 2.112 179.807 177.584 0.186 0.000 1.191 15 A CA 1.603 53.737 52.037 0.161 0.000 0.623 15 A CB -1.142 18.056 19.000 0.330 0.000 0.826 15 A HN 0.567 nan 8.150 nan 0.000 0.444 16 F N 0.585 120.604 119.950 0.115 0.000 2.161 16 F HA -0.166 4.360 4.527 -0.001 0.000 0.300 16 F C 2.609 178.383 175.800 -0.043 0.000 1.089 16 F CA 1.781 59.793 58.000 0.020 0.000 1.282 16 F CB -0.045 38.987 39.000 0.054 0.000 1.010 16 F HN 0.251 nan 8.300 nan 0.000 0.485 17 S N 0.240 116.086 115.700 0.245 0.000 2.453 17 S HA -0.092 4.378 4.470 -0.001 0.000 0.231 17 S C 2.082 176.609 174.600 -0.121 0.000 1.005 17 S CA 0.689 58.938 58.200 0.082 0.000 0.949 17 S CB -0.486 62.709 63.200 -0.008 0.000 0.774 17 S HN 0.541 nan 8.310 nan 0.000 0.510 18 L N -0.080 120.969 121.223 -0.290 0.000 2.046 18 L HA 0.032 4.371 4.340 -0.001 0.000 0.208 18 L C 0.368 176.841 176.870 -0.661 0.000 1.077 18 L CA 1.344 55.842 54.840 -0.570 0.000 0.747 18 L CB -0.165 41.328 42.059 -0.944 0.000 0.896 18 L HN 0.389 nan 8.230 nan 0.000 0.432 19 F N -0.879 119.015 119.950 -0.094 0.000 2.986 19 F HA 0.193 4.719 4.527 -0.002 0.000 0.297 19 F C -0.099 175.588 175.800 -0.187 0.000 1.210 19 F CA -0.530 57.391 58.000 -0.132 0.000 1.346 19 F CB 0.061 38.966 39.000 -0.159 0.000 1.007 19 F HN -0.051 nan 8.300 nan 0.000 0.512 20 D N 0.845 121.196 120.400 -0.082 0.000 2.468 20 D HA 0.070 4.709 4.640 -0.001 0.000 0.272 20 D C 1.182 177.462 176.300 -0.034 0.000 1.221 20 D CA -0.121 53.838 54.000 -0.068 0.000 0.860 20 D CB 0.577 41.350 40.800 -0.046 0.000 1.190 20 D HN -0.101 nan 8.370 nan 0.000 0.509 21 K N 1.647 122.033 120.400 -0.023 0.000 2.009 21 K HA -0.151 4.168 4.320 -0.001 0.000 0.210 21 K C 0.882 177.476 176.600 -0.011 0.000 1.049 21 K CA 1.685 57.961 56.287 -0.018 0.000 0.929 21 K CB -0.004 32.491 32.500 -0.009 0.000 0.714 21 K HN 0.520 nan 8.250 nan 0.000 0.440 22 D N -0.656 119.743 120.400 -0.002 0.000 2.351 22 D HA -0.090 4.549 4.640 -0.001 0.000 0.216 22 D C 1.186 177.494 176.300 0.013 0.000 0.968 22 D CA 1.061 55.064 54.000 0.006 0.000 0.899 22 D CB -0.738 40.069 40.800 0.011 0.000 0.907 22 D HN 0.421 nan 8.370 nan 0.000 0.514 23 G N 2.165 110.974 108.800 0.015 0.000 2.269 23 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.277 23 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.277 23 G C 0.580 175.507 174.900 0.046 0.000 1.008 23 G CA 0.858 45.974 45.100 0.026 0.000 0.774 23 G HN 0.583 nan 8.290 nan 0.000 0.511 24 D N -0.505 119.931 120.400 0.060 0.000 2.363 24 D HA 0.268 4.908 4.640 -0.001 0.000 0.226 24 D C 1.761 178.126 176.300 0.107 0.000 1.020 24 D CA 0.732 54.773 54.000 0.069 0.000 0.892 24 D CB -0.714 40.123 40.800 0.061 0.000 0.900 24 D HN 1.563 nan 8.370 nan 0.000 0.531 25 G N -0.710 108.189 108.800 0.164 0.000 2.137 25 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.237 25 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.237 25 G C 0.081 175.200 174.900 0.365 0.000 1.002 25 G CA 0.331 45.569 45.100 0.231 0.000 0.702 25 G HN 0.574 nan 8.290 nan 0.000 0.515 26 T N 0.144 114.910 114.554 0.353 0.000 2.923 26 T HA 0.657 5.006 4.350 -0.001 0.000 0.311 26 T C -0.025 174.745 174.700 0.116 0.000 1.183 26 T CA -0.044 62.249 62.100 0.321 0.000 1.020 26 T CB 2.398 71.371 68.868 0.175 0.000 1.165 26 T HN 1.111 nan 8.240 nan 0.000 0.482 27 I N -1.080 119.485 120.570 -0.009 0.000 3.002 27 I HA 0.810 4.979 4.170 -0.001 0.000 0.310 27 I C 0.285 176.349 176.117 -0.089 0.000 1.087 27 I CA -1.205 59.983 61.300 -0.187 0.000 1.017 27 I CB 2.158 39.839 38.000 -0.532 0.000 1.226 27 I HN 0.677 nan 8.210 nan 0.000 0.443 28 T N -1.085 113.416 114.554 -0.087 0.000 2.913 28 T HA 0.140 4.489 4.350 -0.001 0.000 0.297 28 T C 1.306 175.972 174.700 -0.057 0.000 1.029 28 T CA 0.149 62.219 62.100 -0.050 0.000 1.104 28 T CB 1.030 69.873 68.868 -0.042 0.000 0.964 28 T HN 0.915 nan 8.240 nan 0.000 0.532 29 T N 0.120 114.657 114.554 -0.028 0.000 2.969 29 T HA -0.129 4.220 4.350 -0.001 0.000 0.271 29 T C 1.406 176.084 174.700 -0.037 0.000 1.127 29 T CA 0.943 63.030 62.100 -0.020 0.000 1.102 29 T CB -0.453 68.413 68.868 -0.003 0.000 0.855 29 T HN 0.793 nan 8.240 nan 0.000 0.536 30 K N 1.322 121.692 120.400 -0.050 0.000 2.116 30 K HA -0.007 4.312 4.320 -0.001 0.000 0.203 30 K C 2.459 179.004 176.600 -0.091 0.000 1.052 30 K CA 1.301 57.553 56.287 -0.059 0.000 0.952 30 K CB -0.038 32.431 32.500 -0.051 0.000 0.729 30 K HN 0.669 nan 8.250 nan 0.000 0.446 31 E N 1.330 121.459 120.200 -0.118 0.000 2.435 31 E HA -0.101 4.249 4.350 -0.001 0.000 0.195 31 E C 1.910 178.388 176.600 -0.203 0.000 1.029 31 E CA 0.292 56.585 56.400 -0.178 0.000 0.865 31 E CB -0.192 29.408 29.700 -0.168 0.000 0.833 31 E HN 0.083 nan 8.360 nan 0.000 0.510 32 L N 2.334 123.469 121.223 -0.147 0.000 2.081 32 L HA -0.090 4.250 4.340 -0.001 0.000 0.212 32 L C 2.181 179.008 176.870 -0.073 0.000 1.080 32 L CA 2.335 57.110 54.840 -0.107 0.000 0.754 32 L CB -0.894 41.154 42.059 -0.018 0.000 0.893 32 L HN 0.183 nan 8.230 nan 0.000 0.433 33 G N -2.493 106.256 108.800 -0.085 0.000 2.421 33 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.217 33 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.217 33 G C 1.394 176.213 174.900 -0.135 0.000 1.143 33 G CA 0.916 45.972 45.100 -0.073 0.000 0.784 33 G HN 0.434 nan 8.290 nan 0.000 0.541 34 T N 1.112 115.513 114.554 -0.256 0.000 2.614 34 T HA -0.137 4.213 4.350 -0.001 0.000 0.263 34 T C 2.566 177.005 174.700 -0.436 0.000 1.055 34 T CA 1.420 63.240 62.100 -0.467 0.000 1.162 34 T CB -0.465 67.920 68.868 -0.806 0.000 0.863 34 T HN 0.025 nan 8.240 nan 0.000 0.414 35 V N 2.207 121.917 119.914 -0.339 0.000 2.231 35 V HA -0.279 3.840 4.120 -0.001 0.000 0.250 35 V C 2.692 178.869 176.094 0.137 0.000 1.058 35 V CA 1.815 64.143 62.300 0.048 0.000 1.022 35 V CB -0.675 31.150 31.823 0.004 0.000 0.640 35 V HN 0.453 nan 8.190 nan 0.000 0.445 36 M N -0.716 118.948 119.600 0.107 0.000 2.106 36 M HA -0.228 4.251 4.480 -0.001 0.000 0.259 36 M C 2.322 178.690 176.300 0.113 0.000 1.068 36 M CA 1.960 57.357 55.300 0.162 0.000 1.100 36 M CB -1.245 31.424 32.600 0.115 0.000 1.351 36 M HN 0.321 nan 8.290 nan 0.000 0.404 37 R N 0.082 120.601 120.500 0.031 0.000 2.073 37 R HA -0.083 4.256 4.340 -0.001 0.000 0.229 37 R C 2.437 178.766 176.300 0.048 0.000 1.120 37 R CA 1.742 57.851 56.100 0.016 0.000 0.967 37 R CB -0.465 29.809 30.300 -0.043 0.000 0.862 37 R HN 0.534 nan 8.270 nan 0.000 0.436 38 S N 0.842 116.584 115.700 0.070 0.000 2.419 38 S HA -0.120 4.349 4.470 -0.001 0.000 0.235 38 S C 1.717 176.421 174.600 0.173 0.000 1.019 38 S CA 1.069 59.367 58.200 0.164 0.000 0.982 38 S CB -0.263 63.167 63.200 0.385 0.000 0.789 38 S HN 0.255 nan 8.310 nan 0.000 0.490 39 L N 0.917 122.261 121.223 0.201 0.000 2.592 39 L HA 0.367 4.707 4.340 -0.001 0.000 0.227 39 L C 1.723 178.686 176.870 0.155 0.000 1.127 39 L CA 0.322 55.294 54.840 0.220 0.000 0.884 39 L CB -0.356 41.926 42.059 0.372 0.000 1.065 39 L HN 0.570 nan 8.230 nan 0.000 0.457 40 G N -0.158 108.706 108.800 0.108 0.000 2.136 40 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.242 40 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.242 40 G C 0.035 174.983 174.900 0.079 0.000 0.989 40 G CA -0.248 44.896 45.100 0.073 0.000 0.682 40 G HN 0.360 nan 8.290 nan 0.000 0.522 41 Q N 0.190 120.046 119.800 0.094 0.000 2.256 41 Q HA 0.562 4.901 4.340 -0.001 0.000 0.257 41 Q C 0.301 176.334 176.000 0.054 0.000 0.936 41 Q CA -0.269 55.583 55.803 0.082 0.000 0.903 41 Q CB 0.852 29.654 28.738 0.107 0.000 1.263 41 Q HN 0.641 nan 8.270 nan 0.000 0.440 42 N N 1.404 120.128 118.700 0.041 0.000 2.800 42 N HA 0.459 5.198 4.740 -0.001 0.000 0.240 42 N C -2.636 172.888 175.510 0.023 0.000 1.096 42 N CA -1.567 51.499 53.050 0.026 0.000 0.877 42 N CB 1.094 39.595 38.487 0.023 0.000 1.138 42 N HN 0.191 nan 8.380 nan 0.000 0.509 43 P HA 0.146 nan 4.420 nan 0.000 0.281 43 P C -0.295 177.010 177.300 0.010 0.000 1.252 43 P CA -0.084 63.027 63.100 0.018 0.000 0.778 43 P CB 1.124 32.838 31.700 0.022 0.000 0.895 44 T N 2.889 117.448 114.554 0.009 0.000 2.907 44 T HA 0.002 4.351 4.350 -0.001 0.000 0.298 44 T C 1.504 176.206 174.700 0.003 0.000 1.017 44 T CA -0.241 61.863 62.100 0.005 0.000 1.118 44 T CB 0.475 69.347 68.868 0.006 0.000 0.948 44 T HN 0.409 nan 8.240 nan 0.000 0.531 45 E N 1.926 122.126 120.200 0.000 0.000 2.197 45 E HA -0.272 4.077 4.350 -0.001 0.000 0.205 45 E C 2.264 178.864 176.600 0.000 0.000 1.029 45 E CA 1.735 58.134 56.400 -0.002 0.000 0.828 45 E CB -0.378 29.320 29.700 -0.003 0.000 0.737 45 E HN 0.769 nan 8.360 nan 0.000 0.464 46 A N 1.189 124.010 122.820 0.001 0.000 1.873 46 A HA -0.192 4.127 4.320 -0.001 0.000 0.215 46 A C 2.023 179.609 177.584 0.003 0.000 1.186 46 A CA 1.528 53.566 52.037 0.002 0.000 0.616 46 A CB -0.467 18.534 19.000 0.001 0.000 0.823 46 A HN 0.268 nan 8.150 nan 0.000 0.442 47 E N -0.015 120.187 120.200 0.004 0.000 2.118 47 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 47 E C 1.946 178.551 176.600 0.009 0.000 0.992 47 E CA 1.046 57.449 56.400 0.005 0.000 0.804 47 E CB -0.342 29.362 29.700 0.006 0.000 0.741 47 E HN 0.596 nan 8.360 nan 0.000 0.458 48 L N 0.838 122.067 121.223 0.010 0.000 1.994 48 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 48 L C 2.713 179.590 176.870 0.013 0.000 1.071 48 L CA 1.105 55.954 54.840 0.014 0.000 0.745 48 L CB -0.237 41.826 42.059 0.007 0.000 0.892 48 L HN 0.162 nan 8.230 nan 0.000 0.431 49 Q N -0.065 119.740 119.800 0.007 0.000 2.135 49 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 49 Q C 1.756 177.761 176.000 0.008 0.000 0.981 49 Q CA 1.831 57.638 55.803 0.006 0.000 0.856 49 Q CB -0.382 28.357 28.738 0.003 0.000 0.902 49 Q HN 0.542 nan 8.270 nan 0.000 0.425 50 D N -0.416 119.988 120.400 0.006 0.000 2.097 50 D HA -0.135 4.505 4.640 -0.001 0.000 0.195 50 D C 1.996 178.300 176.300 0.006 0.000 0.989 50 D CA 1.272 55.274 54.000 0.003 0.000 0.827 50 D CB -0.140 40.659 40.800 -0.001 0.000 0.966 50 D HN 0.221 nan 8.370 nan 0.000 0.456 51 M N -0.125 119.482 119.600 0.012 0.000 2.080 51 M HA -0.121 4.358 4.480 -0.001 0.000 0.260 51 M C 2.190 178.510 176.300 0.033 0.000 1.068 51 M CA 1.192 56.504 55.300 0.021 0.000 1.109 51 M CB -0.339 32.284 32.600 0.039 0.000 1.342 51 M HN 0.038 nan 8.290 nan 0.000 0.405 52 I N 0.431 121.021 120.570 0.033 0.000 2.454 52 I HA -0.279 3.890 4.170 -0.001 0.000 0.254 52 I C 1.645 177.776 176.117 0.024 0.000 1.156 52 I CA 1.108 62.428 61.300 0.034 0.000 1.433 52 I CB -0.502 37.512 38.000 0.023 0.000 1.082 52 I HN 0.366 nan 8.210 nan 0.000 0.432 53 N N 0.440 119.150 118.700 0.016 0.000 2.207 53 N HA -0.166 4.573 4.740 -0.001 0.000 0.182 53 N C 1.723 177.238 175.510 0.009 0.000 1.020 53 N CA 0.798 53.855 53.050 0.010 0.000 0.858 53 N CB -0.114 38.377 38.487 0.006 0.000 0.991 53 N HN 0.305 nan 8.380 nan 0.000 0.427 54 E N 0.374 120.577 120.200 0.006 0.000 2.049 54 E HA -0.178 4.171 4.350 -0.001 0.000 0.198 54 E C 1.384 177.986 176.600 0.003 0.000 1.007 54 E CA 1.268 57.667 56.400 -0.001 0.000 0.809 54 E CB 0.056 29.750 29.700 -0.009 0.000 0.749 54 E HN 0.043 nan 8.360 nan 0.000 0.450 55 V N 1.009 120.931 119.914 0.015 0.000 2.278 55 V HA -0.166 3.953 4.120 -0.001 0.000 0.231 55 V C 0.852 176.961 176.094 0.025 0.000 1.048 55 V CA 1.389 63.703 62.300 0.023 0.000 1.015 55 V CB -0.484 31.370 31.823 0.052 0.000 0.652 55 V HN 0.323 nan 8.190 nan 0.000 0.466 56 D N 0.410 120.830 120.400 0.033 0.000 2.419 56 D HA 0.123 4.762 4.640 -0.001 0.000 0.281 56 D C 0.565 176.876 176.300 0.018 0.000 1.398 56 D CA 0.733 54.750 54.000 0.028 0.000 1.047 56 D CB 0.838 41.655 40.800 0.029 0.000 1.115 56 D HN 0.377 nan 8.370 nan 0.000 0.540 57 A N 3.811 126.640 122.820 0.015 0.000 2.348 57 A HA 0.035 4.354 4.320 -0.001 0.000 0.224 57 A C 1.157 178.746 177.584 0.010 0.000 1.227 57 A CA 0.079 52.122 52.037 0.010 0.000 0.885 57 A CB 0.278 19.283 19.000 0.007 0.000 0.933 57 A HN 0.596 nan 8.150 nan 0.000 0.506 58 D N -2.137 118.270 120.400 0.012 0.000 2.469 58 D HA 0.171 4.810 4.640 -0.001 0.000 0.213 58 D C 1.044 177.351 176.300 0.011 0.000 1.135 58 D CA 0.679 54.685 54.000 0.011 0.000 0.834 58 D CB -0.345 40.462 40.800 0.012 0.000 1.009 58 D HN 0.571 nan 8.370 nan 0.000 0.507 59 G N 2.282 111.090 108.800 0.012 0.000 2.249 59 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.273 59 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.273 59 G C 0.420 175.327 174.900 0.011 0.000 1.036 59 G CA 0.516 45.622 45.100 0.010 0.000 0.824 59 G HN 0.533 nan 8.290 nan 0.000 0.504 60 N N 0.239 118.948 118.700 0.014 0.000 2.383 60 N HA 0.305 5.044 4.740 -0.001 0.000 0.192 60 N C 1.583 177.101 175.510 0.014 0.000 1.141 60 N CA 0.564 53.622 53.050 0.014 0.000 0.851 60 N CB -0.370 38.128 38.487 0.017 0.000 0.976 60 N HN 1.285 nan 8.380 nan 0.000 0.465 61 G N 1.566 110.375 108.800 0.014 0.000 2.333 61 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.296 61 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.296 61 G C -0.182 174.727 174.900 0.015 0.000 1.059 61 G CA 0.774 45.880 45.100 0.011 0.000 1.050 61 G HN 0.480 nan 8.290 nan 0.000 0.508 62 T N -2.690 111.881 114.554 0.028 0.000 2.853 62 T HA 0.725 5.075 4.350 -0.001 0.000 0.311 62 T C -0.616 174.126 174.700 0.071 0.000 1.307 62 T CA -0.346 61.781 62.100 0.045 0.000 1.019 62 T CB 2.802 71.700 68.868 0.051 0.000 1.264 62 T HN 1.566 nan 8.240 nan 0.000 0.497 63 I N 1.475 122.113 120.570 0.112 0.000 2.590 63 I HA 0.366 4.535 4.170 -0.001 0.000 0.283 63 I C -1.618 174.679 176.117 0.300 0.000 1.154 63 I CA -0.566 60.838 61.300 0.173 0.000 1.067 63 I CB 1.240 39.344 38.000 0.175 0.000 1.243 63 I HN 0.621 nan 8.210 nan 0.000 0.451 64 D N 6.140 126.673 120.400 0.222 0.000 2.399 64 D HA 0.033 4.672 4.640 -0.001 0.000 0.241 64 D C 0.718 177.096 176.300 0.130 0.000 1.133 64 D CA -0.044 54.084 54.000 0.213 0.000 0.890 64 D CB 0.836 41.702 40.800 0.109 0.000 1.201 64 D HN 0.529 nan 8.370 nan 0.000 0.432 65 F N 3.128 122.942 119.950 -0.228 0.000 2.120 65 F HA -0.096 4.430 4.527 -0.001 0.000 0.300 65 F C -1.099 174.596 175.800 -0.175 0.000 1.095 65 F CA 1.000 58.609 58.000 -0.651 0.000 1.249 65 F CB -1.022 37.422 39.000 -0.927 0.000 0.995 65 F HN 0.329 nan 8.300 nan 0.000 0.480 66 P HA -0.201 nan 4.420 nan 0.000 0.215 66 P C 1.299 178.447 177.300 -0.254 0.000 1.157 66 P CA 2.393 65.349 63.100 -0.240 0.000 0.868 66 P CB -0.117 31.547 31.700 -0.061 0.000 0.788 67 E N -1.560 118.562 120.200 -0.131 0.000 2.077 67 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 67 E C 1.883 178.414 176.600 -0.114 0.000 0.989 67 E CA 0.846 57.196 56.400 -0.083 0.000 0.800 67 E CB -0.747 28.955 29.700 0.003 0.000 0.746 67 E HN 0.202 nan 8.360 nan 0.000 0.452 68 F N 1.699 121.501 119.950 -0.247 0.000 2.134 68 F HA -0.182 4.345 4.527 -0.001 0.000 0.299 68 F C 1.991 177.533 175.800 -0.430 0.000 1.097 68 F CA 1.147 58.998 58.000 -0.249 0.000 1.264 68 F CB -0.160 38.764 39.000 -0.127 0.000 1.001 68 F HN -0.027 nan 8.300 nan 0.000 0.479 69 L N 0.224 120.956 121.223 -0.819 0.000 1.994 69 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 69 L C 2.487 179.028 176.870 -0.549 0.000 1.071 69 L CA 2.475 56.820 54.840 -0.824 0.000 0.745 69 L CB -1.249 40.320 42.059 -0.816 0.000 0.892 69 L HN 0.370 nan 8.230 nan 0.000 0.431 70 T N -2.209 112.113 114.554 -0.385 0.000 2.759 70 T HA -0.337 4.012 4.350 -0.001 0.000 0.269 70 T C 1.814 176.356 174.700 -0.264 0.000 1.042 70 T CA 1.863 63.811 62.100 -0.253 0.000 1.140 70 T CB -0.488 68.275 68.868 -0.175 0.000 0.864 70 T HN 0.310 nan 8.240 nan 0.000 0.455 71 M N 0.107 119.517 119.600 -0.317 0.000 2.067 71 M HA -0.034 4.445 4.480 -0.001 0.000 0.260 71 M C 2.219 178.294 176.300 -0.375 0.000 1.069 71 M CA 1.620 56.746 55.300 -0.291 0.000 1.117 71 M CB -0.255 32.187 32.600 -0.263 0.000 1.334 71 M HN 0.098 nan 8.290 nan 0.000 0.407 72 M N 0.125 119.345 119.600 -0.634 0.000 2.202 72 M HA -0.138 4.341 4.480 -0.001 0.000 0.262 72 M C 2.383 178.422 176.300 -0.435 0.000 1.063 72 M CA 1.726 56.589 55.300 -0.729 0.000 1.097 72 M CB -1.667 30.089 32.600 -1.406 0.000 1.382 72 M HN 0.487 nan 8.290 nan 0.000 0.413 73 A N 0.456 123.079 122.820 -0.327 0.000 1.908 73 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 73 A C 2.347 179.868 177.584 -0.104 0.000 1.181 73 A CA 1.629 53.578 52.037 -0.146 0.000 0.627 73 A CB -0.552 18.375 19.000 -0.121 0.000 0.818 73 A HN 0.488 nan 8.150 nan 0.000 0.445 74 R N -0.392 120.030 120.500 -0.131 0.000 2.066 74 R HA -0.026 4.314 4.340 -0.001 0.000 0.232 74 R C 1.680 177.934 176.300 -0.077 0.000 1.131 74 R CA 1.357 57.403 56.100 -0.090 0.000 0.955 74 R CB -0.290 29.954 30.300 -0.093 0.000 0.851 74 R HN 0.391 nan 8.270 nan 0.000 0.432 75 K N -0.009 120.326 120.400 -0.108 0.000 2.589 75 K HA 0.030 4.349 4.320 -0.001 0.000 0.192 75 K C 1.501 178.081 176.600 -0.033 0.000 1.029 75 K CA 0.417 56.659 56.287 -0.075 0.000 1.031 75 K CB 0.241 32.679 32.500 -0.102 0.000 0.821 75 K HN 0.127 nan 8.250 nan 0.000 0.502 76 M N -0.384 119.205 119.600 -0.018 0.000 2.691 76 M HA -0.010 4.469 4.480 -0.001 0.000 0.261 76 M C 1.894 178.216 176.300 0.038 0.000 1.227 76 M CA 0.984 56.312 55.300 0.047 0.000 1.197 76 M CB -0.281 32.385 32.600 0.111 0.000 1.294 76 M HN -0.119 nan 8.290 nan 0.000 0.508 77 K N 1.725 122.136 120.400 0.018 0.000 2.127 77 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 77 K C -0.198 176.411 176.600 0.014 0.000 1.047 77 K CA 1.782 58.078 56.287 0.015 0.000 0.927 77 K CB -0.091 32.411 32.500 0.003 0.000 0.716 77 K HN 0.337 nan 8.250 nan 0.000 0.450 78 D N -0.055 120.351 120.400 0.011 0.000 2.772 78 D HA 0.173 4.812 4.640 -0.001 0.000 0.273 78 D C -0.950 175.362 176.300 0.019 0.000 1.233 78 D CA -0.440 53.567 54.000 0.011 0.000 0.984 78 D CB 0.845 41.647 40.800 0.004 0.000 1.000 78 D HN -0.101 nan 8.370 nan 0.000 0.514 79 T N 0.433 115.004 114.554 0.028 0.000 2.886 79 T HA 0.391 4.740 4.350 -0.001 0.000 0.330 79 T C -1.689 173.034 174.700 0.038 0.000 1.488 79 T CA -1.030 61.092 62.100 0.037 0.000 1.054 79 T CB 2.178 71.077 68.868 0.052 0.000 1.348 79 T HN 0.362 nan 8.240 nan 0.000 0.489 80 D N -0.194 120.229 120.400 0.038 0.000 2.493 80 D HA 0.365 5.004 4.640 -0.001 0.000 0.239 80 D C 1.110 177.433 176.300 0.039 0.000 1.049 80 D CA -0.629 53.392 54.000 0.035 0.000 1.008 80 D CB 1.468 42.286 40.800 0.030 0.000 1.398 80 D HN 0.508 nan 8.370 nan 0.000 0.513 81 S N -0.955 114.766 115.700 0.034 0.000 2.481 81 S HA -0.179 4.290 4.470 -0.001 0.000 0.231 81 S C 1.457 176.083 174.600 0.043 0.000 0.996 81 S CA 0.943 59.163 58.200 0.034 0.000 0.942 81 S CB -0.301 62.915 63.200 0.027 0.000 0.768 81 S HN 0.574 nan 8.310 nan 0.000 0.520 82 E N 1.388 121.615 120.200 0.045 0.000 2.051 82 E HA -0.220 4.129 4.350 -0.001 0.000 0.192 82 E C 2.097 178.734 176.600 0.063 0.000 0.991 82 E CA 1.341 57.774 56.400 0.054 0.000 0.799 82 E CB -0.254 29.472 29.700 0.043 0.000 0.748 82 E HN 0.815 nan 8.360 nan 0.000 0.449 83 E N 0.594 120.826 120.200 0.053 0.000 2.023 83 E HA -0.265 4.084 4.350 -0.001 0.000 0.196 83 E C 1.960 178.596 176.600 0.060 0.000 1.003 83 E CA 1.881 58.314 56.400 0.055 0.000 0.809 83 E CB -0.138 29.591 29.700 0.049 0.000 0.755 83 E HN 0.411 nan 8.360 nan 0.000 0.449 84 E N 0.274 120.507 120.200 0.054 0.000 2.209 84 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 84 E C 2.220 178.839 176.600 0.031 0.000 0.993 84 E CA 1.090 57.518 56.400 0.045 0.000 0.819 84 E CB -0.340 29.386 29.700 0.043 0.000 0.745 84 E HN 0.415 nan 8.360 nan 0.000 0.477 85 I N 0.993 121.592 120.570 0.047 0.000 2.193 85 I HA -0.201 3.968 4.170 -0.001 0.000 0.240 85 I C 2.952 179.147 176.117 0.130 0.000 1.084 85 I CA 1.006 62.337 61.300 0.050 0.000 1.365 85 I CB -0.232 37.834 38.000 0.111 0.000 1.064 85 I HN 0.055 nan 8.210 nan 0.000 0.410 86 R N 0.863 121.467 120.500 0.174 0.000 2.103 86 R HA -0.210 4.130 4.340 -0.001 0.000 0.242 86 R C 2.222 178.629 176.300 0.179 0.000 1.142 86 R CA 1.573 57.804 56.100 0.218 0.000 0.960 86 R CB -0.053 30.324 30.300 0.129 0.000 0.858 86 R HN 0.280 nan 8.270 nan 0.000 0.439 87 E N 0.319 120.578 120.200 0.099 0.000 2.058 87 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 87 E C 1.933 178.562 176.600 0.048 0.000 0.997 87 E CA 1.338 57.778 56.400 0.067 0.000 0.801 87 E CB -0.419 29.305 29.700 0.040 0.000 0.746 87 E HN 0.468 nan 8.360 nan 0.000 0.450 88 A N 0.811 123.627 122.820 -0.008 0.000 1.892 88 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 88 A C 2.104 179.702 177.584 0.023 0.000 1.188 88 A CA 1.619 53.607 52.037 -0.081 0.000 0.631 88 A CB -0.878 17.989 19.000 -0.222 0.000 0.822 88 A HN 0.167 nan 8.150 nan 0.000 0.447 89 F N -0.653 119.413 119.950 0.193 0.000 2.146 89 F HA -0.066 4.461 4.527 0.000 0.000 0.298 89 F C 2.422 178.362 175.800 0.233 0.000 1.096 89 F CA 1.485 59.648 58.000 0.272 0.000 1.275 89 F CB -0.576 38.492 39.000 0.113 0.000 1.008 89 F HN 0.046 nan 8.300 nan 0.000 0.480 90 R N 0.598 121.274 120.500 0.293 0.000 2.119 90 R HA -0.171 4.168 4.340 -0.001 0.000 0.246 90 R C 2.289 178.666 176.300 0.127 0.000 1.146 90 R CA 1.287 57.487 56.100 0.167 0.000 0.962 90 R CB -1.443 28.916 30.300 0.098 0.000 0.863 90 R HN 0.165 nan 8.270 nan 0.000 0.442 91 V N 0.172 120.119 119.914 0.055 0.000 2.370 91 V HA -0.277 3.842 4.120 -0.001 0.000 0.252 91 V C 1.870 177.875 176.094 -0.149 0.000 1.068 91 V CA 1.962 64.196 62.300 -0.111 0.000 1.061 91 V CB -0.591 31.049 31.823 -0.304 0.000 0.656 91 V HN 0.199 nan 8.190 nan 0.000 0.455 92 F N -0.527 119.461 119.950 0.064 0.000 2.558 92 F HA 0.065 4.592 4.527 0.000 0.000 0.298 92 F C 1.230 177.071 175.800 0.069 0.000 1.119 92 F CA 0.611 58.653 58.000 0.069 0.000 1.451 92 F CB -0.087 38.982 39.000 0.114 0.000 1.091 92 F HN 0.104 nan 8.300 nan 0.000 0.563 93 D N 0.719 121.254 120.400 0.225 0.000 2.470 93 D HA 0.063 4.702 4.640 -0.001 0.000 0.226 93 D C 0.989 177.346 176.300 0.094 0.000 1.196 93 D CA 0.168 54.259 54.000 0.151 0.000 0.979 93 D CB 0.560 41.435 40.800 0.126 0.000 1.059 93 D HN -0.028 nan 8.370 nan 0.000 0.515 94 K N 1.319 121.770 120.400 0.085 0.000 1.984 94 K HA -0.101 4.218 4.320 -0.001 0.000 0.209 94 K C 1.234 177.862 176.600 0.047 0.000 1.046 94 K CA 1.490 57.808 56.287 0.052 0.000 0.934 94 K CB -0.015 32.514 32.500 0.048 0.000 0.717 94 K HN 0.405 nan 8.250 nan 0.000 0.438 95 D N -1.104 119.329 120.400 0.055 0.000 2.336 95 D HA 0.098 4.737 4.640 -0.001 0.000 0.229 95 D C 0.706 177.036 176.300 0.051 0.000 1.061 95 D CA 0.539 54.567 54.000 0.047 0.000 0.875 95 D CB -0.230 40.597 40.800 0.045 0.000 0.904 95 D HN 0.237 nan 8.370 nan 0.000 0.525 96 G N 1.581 110.416 108.800 0.059 0.000 2.249 96 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.273 96 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.273 96 G C 0.575 175.516 174.900 0.068 0.000 1.036 96 G CA 0.524 45.658 45.100 0.057 0.000 0.824 96 G HN 0.600 nan 8.290 nan 0.000 0.504 97 N N -0.621 118.137 118.700 0.097 0.000 2.280 97 N HA 0.408 5.147 4.740 -0.001 0.000 0.192 97 N C 1.699 177.313 175.510 0.174 0.000 1.109 97 N CA 0.803 53.932 53.050 0.131 0.000 0.855 97 N CB 0.204 38.781 38.487 0.150 0.000 0.974 97 N HN 1.492 nan 8.380 nan 0.000 0.482 98 G N -1.505 107.354 108.800 0.099 0.000 2.195 98 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.246 98 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.246 98 G C -0.568 174.233 174.900 -0.165 0.000 0.984 98 G CA 0.149 45.233 45.100 -0.027 0.000 0.633 98 G HN 0.376 nan 8.290 nan 0.000 0.525 99 Y N 0.786 121.094 120.300 0.013 0.000 2.446 99 Y HA 0.743 5.291 4.550 -0.003 0.000 0.338 99 Y C 0.917 176.835 175.900 0.030 0.000 1.055 99 Y CA -0.560 57.543 58.100 0.005 0.000 1.101 99 Y CB 1.327 39.787 38.460 -0.000 0.000 1.221 99 Y HN 0.426 nan 8.280 nan 0.000 0.460 100 I N -1.779 118.890 120.570 0.165 0.000 3.239 100 I HA 0.671 4.840 4.170 -0.001 0.000 0.314 100 I C -0.643 175.537 176.117 0.103 0.000 1.126 100 I CA -1.153 60.230 61.300 0.138 0.000 0.973 100 I CB 2.219 40.293 38.000 0.123 0.000 1.252 100 I HN 0.417 nan 8.210 nan 0.000 0.463 101 S N 1.732 117.489 115.700 0.094 0.000 2.399 101 S HA 0.527 4.996 4.470 -0.001 0.000 0.301 101 S C 1.033 175.640 174.600 0.011 0.000 1.093 101 S CA 0.028 58.265 58.200 0.062 0.000 1.077 101 S CB 0.783 64.032 63.200 0.082 0.000 0.980 101 S HN 0.842 nan 8.310 nan 0.000 0.494 102 A N 5.525 128.343 122.820 -0.004 0.000 1.948 102 A HA -0.025 4.294 4.320 -0.001 0.000 0.220 102 A C 2.373 179.948 177.584 -0.014 0.000 1.177 102 A CA 2.039 54.058 52.037 -0.030 0.000 0.636 102 A CB -1.248 17.742 19.000 -0.017 0.000 0.815 102 A HN 1.167 nan 8.150 nan 0.000 0.449 103 A N -0.506 122.320 122.820 0.010 0.000 1.877 103 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 103 A C 1.976 179.599 177.584 0.066 0.000 1.186 103 A CA 1.671 53.723 52.037 0.026 0.000 0.620 103 A CB -0.524 18.487 19.000 0.017 0.000 0.822 103 A HN 0.639 nan 8.150 nan 0.000 0.443 104 E N -0.826 119.422 120.200 0.080 0.000 2.047 104 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 104 E C 1.990 178.660 176.600 0.118 0.000 0.987 104 E CA 1.151 57.643 56.400 0.154 0.000 0.799 104 E CB -0.271 29.547 29.700 0.195 0.000 0.752 104 E HN 0.484 nan 8.360 nan 0.000 0.449 105 L N 1.771 122.943 121.223 -0.085 0.000 1.990 105 L HA -0.243 4.097 4.340 -0.001 0.000 0.213 105 L C 2.426 179.234 176.870 -0.103 0.000 1.072 105 L CA 2.018 56.647 54.840 -0.352 0.000 0.755 105 L CB -0.571 41.244 42.059 -0.407 0.000 0.889 105 L HN -0.043 nan 8.230 nan 0.000 0.432 106 R N -1.529 118.956 120.500 -0.026 0.000 2.080 106 R HA -0.246 4.094 4.340 -0.001 0.000 0.236 106 R C 2.576 178.930 176.300 0.091 0.000 1.137 106 R CA 1.867 57.983 56.100 0.026 0.000 0.943 106 R CB -0.850 29.469 30.300 0.031 0.000 0.846 106 R HN 0.711 nan 8.270 nan 0.000 0.431 107 H N -0.208 118.869 119.070 0.013 0.000 2.289 107 H HA -0.134 4.421 4.556 -0.001 0.000 0.296 107 H C 1.957 177.311 175.328 0.043 0.000 1.091 107 H CA 2.109 58.173 56.048 0.026 0.000 1.274 107 H CB 0.128 29.906 29.762 0.028 0.000 1.364 107 H HN 0.174 nan 8.280 nan 0.000 0.490 108 V N 1.162 121.050 119.914 -0.044 0.000 2.261 108 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 108 V C 2.746 178.823 176.094 -0.028 0.000 1.047 108 V CA 1.696 63.943 62.300 -0.088 0.000 1.015 108 V CB -0.438 31.466 31.823 0.136 0.000 0.642 108 V HN 0.403 nan 8.190 nan 0.000 0.446 109 M N 0.614 120.233 119.600 0.032 0.000 2.066 109 M HA -0.120 4.359 4.480 -0.001 0.000 0.259 109 M C 2.571 178.875 176.300 0.007 0.000 1.074 109 M CA 2.742 58.055 55.300 0.023 0.000 1.114 109 M CB -2.011 30.597 32.600 0.014 0.000 1.306 109 M HN 0.646 nan 8.290 nan 0.000 0.411 110 T N -1.706 112.857 114.554 0.015 0.000 2.732 110 T HA -0.098 4.251 4.350 -0.001 0.000 0.261 110 T C 1.790 176.502 174.700 0.021 0.000 1.040 110 T CA 1.798 63.910 62.100 0.021 0.000 1.145 110 T CB -0.580 68.307 68.868 0.032 0.000 0.866 110 T HN 0.332 nan 8.240 nan 0.000 0.427 111 N N 0.544 119.262 118.700 0.030 0.000 2.081 111 N HA 0.045 4.784 4.740 -0.001 0.000 0.191 111 N C 1.836 177.330 175.510 -0.026 0.000 1.053 111 N CA 1.118 54.190 53.050 0.037 0.000 0.846 111 N CB -0.422 38.159 38.487 0.155 0.000 1.032 111 N HN 0.244 nan 8.380 nan 0.000 0.431 112 L N 0.397 121.547 121.223 -0.122 0.000 2.046 112 L HA 0.078 4.417 4.340 -0.001 0.000 0.208 112 L C 2.033 178.878 176.870 -0.042 0.000 1.077 112 L CA 1.939 56.717 54.840 -0.104 0.000 0.747 112 L CB -1.092 40.862 42.059 -0.175 0.000 0.896 112 L HN 0.313 nan 8.230 nan 0.000 0.432 113 G N -1.119 107.661 108.800 -0.033 0.000 2.448 113 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.219 113 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.219 113 G C 1.438 176.338 174.900 -0.002 0.000 1.127 113 G CA 0.766 45.859 45.100 -0.010 0.000 0.766 113 G HN 0.552 nan 8.290 nan 0.000 0.552 114 E N 1.403 121.603 120.200 0.000 0.000 2.001 114 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 114 E C 1.794 178.399 176.600 0.009 0.000 0.994 114 E CA 0.982 57.386 56.400 0.007 0.000 0.815 114 E CB -0.283 29.425 29.700 0.013 0.000 0.770 114 E HN 0.401 nan 8.360 nan 0.000 0.453 115 K N 0.351 120.758 120.400 0.011 0.000 2.664 115 K HA 0.013 4.332 4.320 -0.001 0.000 0.193 115 K C 0.239 176.849 176.600 0.016 0.000 1.028 115 K CA 0.114 56.410 56.287 0.015 0.000 1.005 115 K CB 0.127 32.639 32.500 0.020 0.000 0.815 115 K HN 0.072 nan 8.250 nan 0.000 0.496 116 L N 1.528 122.759 121.223 0.013 0.000 2.438 116 L HA 0.214 4.554 4.340 -0.001 0.000 0.270 116 L C -0.376 176.502 176.870 0.013 0.000 0.972 116 L CA -0.210 54.640 54.840 0.017 0.000 0.831 116 L CB 2.051 44.123 42.059 0.022 0.000 1.273 116 L HN 0.087 nan 8.230 nan 0.000 0.405 117 T N -1.047 113.515 114.554 0.012 0.000 2.928 117 T HA 0.212 4.561 4.350 -0.001 0.000 0.284 117 T C 0.889 175.594 174.700 0.008 0.000 1.008 117 T CA -0.577 61.528 62.100 0.007 0.000 1.057 117 T CB 1.551 70.421 68.868 0.004 0.000 1.018 117 T HN 0.590 nan 8.240 nan 0.000 0.493 118 D N 0.289 120.691 120.400 0.003 0.000 2.158 118 D HA -0.181 4.459 4.640 -0.001 0.000 0.197 118 D C 1.596 177.897 176.300 0.001 0.000 0.995 118 D CA 1.468 55.469 54.000 0.002 0.000 0.846 118 D CB 0.138 40.936 40.800 -0.003 0.000 0.941 118 D HN 0.831 nan 8.370 nan 0.000 0.456 119 E N 0.583 120.781 120.200 -0.003 0.000 2.208 119 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 119 E C 1.836 178.432 176.600 -0.006 0.000 0.988 119 E CA 0.844 57.239 56.400 -0.008 0.000 0.828 119 E CB 0.081 29.774 29.700 -0.011 0.000 0.763 119 E HN 0.376 nan 8.360 nan 0.000 0.478 120 E N -0.425 119.777 120.200 0.003 0.000 2.072 120 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 120 E C 2.130 178.747 176.600 0.028 0.000 0.982 120 E CA 1.216 57.621 56.400 0.009 0.000 0.803 120 E CB 0.034 29.743 29.700 0.016 0.000 0.755 120 E HN 0.128 nan 8.360 nan 0.000 0.453 121 V N 2.428 122.371 119.914 0.050 0.000 2.282 121 V HA -0.317 3.802 4.120 -0.001 0.000 0.249 121 V C 2.307 178.452 176.094 0.085 0.000 1.057 121 V CA 2.213 64.572 62.300 0.098 0.000 1.032 121 V CB -0.580 31.288 31.823 0.074 0.000 0.645 121 V HN 0.359 nan 8.190 nan 0.000 0.447 122 D N -0.231 120.184 120.400 0.024 0.000 2.117 122 D HA -0.204 4.436 4.640 -0.001 0.000 0.197 122 D C 2.145 178.424 176.300 -0.036 0.000 0.987 122 D CA 1.615 55.603 54.000 -0.020 0.000 0.829 122 D CB 0.060 40.833 40.800 -0.045 0.000 0.961 122 D HN 0.612 nan 8.370 nan 0.000 0.460 123 E N -0.297 119.883 120.200 -0.033 0.000 2.085 123 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 123 E C 2.390 178.937 176.600 -0.089 0.000 0.994 123 E CA 0.946 57.313 56.400 -0.055 0.000 0.801 123 E CB -0.038 29.635 29.700 -0.045 0.000 0.743 123 E HN 0.406 nan 8.360 nan 0.000 0.453 124 M N 0.102 119.644 119.600 -0.097 0.000 2.229 124 M HA -0.111 4.368 4.480 -0.001 0.000 0.264 124 M C 2.194 178.297 176.300 -0.329 0.000 1.063 124 M CA 1.076 56.212 55.300 -0.274 0.000 1.114 124 M CB -0.135 32.267 32.600 -0.330 0.000 1.387 124 M HN 0.147 nan 8.290 nan 0.000 0.420 125 I N -0.308 120.226 120.570 -0.059 0.000 2.193 125 I HA -0.241 3.928 4.170 -0.001 0.000 0.240 125 I C 2.482 178.574 176.117 -0.042 0.000 1.084 125 I CA 1.236 62.563 61.300 0.046 0.000 1.365 125 I CB -0.449 37.617 38.000 0.111 0.000 1.064 125 I HN 0.250 nan 8.210 nan 0.000 0.410 126 R N 0.425 120.878 120.500 -0.079 0.000 2.117 126 R HA -0.185 4.154 4.340 -0.001 0.000 0.243 126 R C 2.317 178.572 176.300 -0.077 0.000 1.143 126 R CA 1.272 57.323 56.100 -0.081 0.000 0.968 126 R CB -0.171 30.078 30.300 -0.085 0.000 0.863 126 R HN 0.345 nan 8.270 nan 0.000 0.444 127 E N 0.766 120.902 120.200 -0.106 0.000 2.016 127 E HA 0.000 4.349 4.350 -0.001 0.000 0.190 127 E C 0.642 177.167 176.600 -0.125 0.000 0.985 127 E CA 0.757 57.087 56.400 -0.117 0.000 0.802 127 E CB -0.275 29.337 29.700 -0.146 0.000 0.762 127 E HN 0.249 nan 8.360 nan 0.000 0.448 128 A N 2.447 125.149 122.820 -0.196 0.000 2.475 128 A HA -0.040 4.279 4.320 -0.001 0.000 0.239 128 A C 0.240 177.800 177.584 -0.040 0.000 1.087 128 A CA 0.242 52.182 52.037 -0.160 0.000 0.779 128 A CB -0.014 18.818 19.000 -0.281 0.000 1.036 128 A HN 0.290 nan 8.150 nan 0.000 0.506 129 D N 0.049 120.449 120.400 -0.001 0.000 2.277 129 D HA 0.328 4.967 4.640 -0.001 0.000 0.249 129 D C -0.968 175.370 176.300 0.065 0.000 1.134 129 D CA -0.151 53.863 54.000 0.023 0.000 0.863 129 D CB 1.186 41.993 40.800 0.012 0.000 1.143 129 D HN 0.277 nan 8.370 nan 0.000 0.458 130 I N 2.890 123.501 120.570 0.069 0.000 2.382 130 I HA 0.169 4.338 4.170 -0.001 0.000 0.285 130 I C -0.324 175.828 176.117 0.058 0.000 1.007 130 I CA -0.652 60.705 61.300 0.096 0.000 1.142 130 I CB 1.000 39.093 38.000 0.155 0.000 1.289 130 I HN 0.384 nan 8.210 nan 0.000 0.453 131 D N 4.955 125.378 120.400 0.039 0.000 2.356 131 D HA 0.200 4.839 4.640 -0.001 0.000 0.258 131 D C 1.364 177.664 176.300 0.001 0.000 1.279 131 D CA 0.294 54.303 54.000 0.015 0.000 1.016 131 D CB -0.012 40.792 40.800 0.007 0.000 1.107 131 D HN 0.516 nan 8.370 nan 0.000 0.544 132 G N -0.974 107.819 108.800 -0.012 0.000 2.433 132 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.216 132 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.216 132 G C 1.002 175.873 174.900 -0.049 0.000 1.186 132 G CA 0.769 45.852 45.100 -0.028 0.000 0.779 132 G HN 0.525 nan 8.290 nan 0.000 0.543 133 D N 0.617 120.991 120.400 -0.043 0.000 2.403 133 D HA 0.193 4.833 4.640 -0.001 0.000 0.227 133 D C 1.873 178.126 176.300 -0.079 0.000 0.995 133 D CA 0.996 54.962 54.000 -0.057 0.000 0.928 133 D CB -0.561 40.215 40.800 -0.039 0.000 0.887 133 D HN 0.423 nan 8.370 nan 0.000 0.529 134 G N 0.728 109.483 108.800 -0.075 0.000 2.246 134 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.273 134 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.273 134 G C 0.124 175.003 174.900 -0.035 0.000 1.055 134 G CA 0.052 45.098 45.100 -0.090 0.000 0.851 134 G HN 0.325 nan 8.290 nan 0.000 0.500 135 Q N -1.118 118.679 119.800 -0.004 0.000 2.309 135 Q HA 0.802 5.141 4.340 -0.001 0.000 0.264 135 Q C -0.445 175.585 176.000 0.049 0.000 1.008 135 Q CA -0.574 55.235 55.803 0.010 0.000 0.853 135 Q CB 2.434 31.169 28.738 -0.004 0.000 1.314 135 Q HN 0.856 nan 8.270 nan 0.000 0.448 136 V N 3.266 123.219 119.914 0.066 0.000 2.888 136 V HA 0.513 4.632 4.120 -0.001 0.000 0.309 136 V C -1.496 174.659 176.094 0.102 0.000 1.114 136 V CA -0.911 61.462 62.300 0.122 0.000 0.940 136 V CB 2.388 34.377 31.823 0.276 0.000 1.021 136 V HN 0.946 nan 8.190 nan 0.000 0.426 137 N N 4.355 123.103 118.700 0.079 0.000 2.416 137 N HA 0.106 4.846 4.740 -0.001 0.000 0.265 137 N C 0.520 176.070 175.510 0.066 0.000 1.195 137 N CA 0.318 53.358 53.050 -0.017 0.000 0.943 137 N CB 0.516 38.965 38.487 -0.064 0.000 1.115 137 N HN 0.773 nan 8.380 nan 0.000 0.481 138 Y N 1.866 122.218 120.300 0.086 0.000 2.716 138 Y HA 0.098 4.648 4.550 -0.001 0.000 0.302 138 Y C 1.279 177.280 175.900 0.168 0.000 1.160 138 Y CA 0.372 58.535 58.100 0.104 0.000 1.362 138 Y CB -0.224 38.219 38.460 -0.029 0.000 0.988 138 Y HN 0.451 nan 8.280 nan 0.000 0.546 139 E N 1.457 121.644 120.200 -0.023 0.000 2.107 139 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 139 E C 1.743 178.415 176.600 0.119 0.000 0.982 139 E CA 1.207 57.633 56.400 0.044 0.000 0.809 139 E CB -0.068 29.585 29.700 -0.077 0.000 0.756 139 E HN 0.788 nan 8.360 nan 0.000 0.459 140 E N -0.556 119.717 120.200 0.122 0.000 2.204 140 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 140 E C 1.803 178.414 176.600 0.019 0.000 0.989 140 E CA 0.633 57.057 56.400 0.040 0.000 0.824 140 E CB -0.164 29.522 29.700 -0.022 0.000 0.756 140 E HN 0.214 nan 8.360 nan 0.000 0.477 141 F N 0.028 120.014 119.950 0.061 0.000 2.187 141 F HA -0.107 4.419 4.527 -0.001 0.000 0.295 141 F C 2.309 178.147 175.800 0.063 0.000 1.091 141 F CA 0.537 58.574 58.000 0.061 0.000 1.308 141 F CB -0.530 38.517 39.000 0.078 0.000 1.030 141 F HN -0.105 nan 8.300 nan 0.000 0.487 142 V N 0.856 120.941 119.914 0.285 0.000 2.358 142 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 142 V C 2.273 178.436 176.094 0.115 0.000 1.047 142 V CA 2.306 64.719 62.300 0.188 0.000 1.035 142 V CB -0.468 31.481 31.823 0.209 0.000 0.658 142 V HN 0.558 nan 8.190 nan 0.000 0.452 143 Q N -1.197 118.659 119.800 0.093 0.000 2.230 143 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 143 Q C 2.160 178.174 176.000 0.022 0.000 0.963 143 Q CA 1.884 57.717 55.803 0.049 0.000 0.866 143 Q CB -0.390 28.367 28.738 0.032 0.000 0.931 143 Q HN 0.571 nan 8.270 nan 0.000 0.452 144 M N 1.105 120.710 119.600 0.008 0.000 2.086 144 M HA -0.053 4.427 4.480 -0.001 0.000 0.261 144 M C 1.479 177.775 176.300 -0.007 0.000 1.067 144 M CA 1.417 56.699 55.300 -0.030 0.000 1.116 144 M CB -0.045 32.496 32.600 -0.099 0.000 1.348 144 M HN 0.417 nan 8.290 nan 0.000 0.407 145 M N 0.469 120.082 119.600 0.022 0.000 3.376 145 M HA 0.232 4.711 4.480 -0.001 0.000 0.218 145 M C -0.180 176.137 176.300 0.028 0.000 1.295 145 M CA -0.158 55.158 55.300 0.027 0.000 1.386 145 M CB -1.075 31.552 32.600 0.045 0.000 1.205 145 M HN 0.019 nan 8.290 nan 0.000 0.496 146 T N 0.000 114.566 114.554 0.020 0.000 3.816 146 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 146 T CA 0.000 62.112 62.100 0.021 0.000 1.349 146 T CB 0.000 68.885 68.868 0.028 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658